(3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride

C57H70Cl4N18O10 — CID 167570937

About (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride

(3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (PubChem CID 167570937) has the molecular formula C57H70Cl4N18O10 and a molecular weight of 1309.11 g/mol. Its IUPAC name is (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.

Molecular Properties

• Compound Name: (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
• PubChem CID: 167570937
• Molecular Formula: C57H70Cl4N18O10
• Molecular Weight: 1309.11 g/mol
• Exact Mass: 1306.43
• IUPAC Name: (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4C[C@H](O)C[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1C[C@@H](O)CN1.OC[C@@H]1C[C@@H](O)CN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C23H27N7O3.C12H15N3O3.C11H13ClN4O2.C6H3Cl2N3.C5H11NO2.ClH/c1-14-7-16(9-20(33-3)15(14)2)28-11-21(24-13-28)25-23-26-22(19-5-4-6-30(19)27-23)29-10-18(32)8-17(29)12-31;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;12-11-13-10(9-2-1-3-16(9)14-11)15-5-8(18)4-7(15)6-17;7-5-4-2-1-3-11(4)10-6(8)9-5;7-3-4-1-5(8)2-6-4;/h4-7,9,11,13,17-18,31-32H,8,10,12H2,1-3H3,(H,25,27);4-7H,13H2,1-3H3;1-3,7-8,17-18H,4-6H2;1-3H;4-8H,1-3H2;1H/t17-,18+;;7-,8+;;4-,5+;/m0.0.0./s1
• InChIKey: SQEGLNSRGVWREU-RWYIVHJQSA-N
• XLogP: 5.17
• TPSA: 341.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.11
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The IUPAC name of (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (CID 167570937) is (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.

What is the SMILES notation for (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The canonical SMILES for (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4C[C@H](O)C[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1C[C@@H](O)CN1.OC[C@@H]1C[C@@H](O)CN1c1nc(Cl)nn2cccc12.

What is the InChIKey of (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The InChIKey is SQEGLNSRGVWREU-RWYIVHJQSA-N. The full InChI is InChI=1S/C23H27N7O3.C12H15N3O3.C11H13ClN4O2.C6H3Cl2N3.C5H11NO2.ClH/c1-14-7-16(9-20(33-3)15(14)2)28-11-21(24-13-28)25-23-26-22(19-5-4-6-30(19)27-23)29-10-18(32)8-17(29)12-31;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;12-11-13-10(9-2-1-3-16(9)14-11)15-5-8(18)4-7(15)6-17;7-5-4-2-1-3-11(4)10-6(8)9-5;7-3-4-1-5(8)2-6-4;/h4-7,9,11,13,17-18,31-32H,8,10,12H2,1-3H3,(H,25,27);4-7H,13H2,1-3H3;1-3,7-8,17-18H,4-6H2;1-3H;4-8H,1-3H2;1H/t17-,18+;;7-,8+;;4-,5+;/m0.0.0./s1.

What are the key properties of (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

(3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride has a molecular weight of 1309.11 g/mol, XLogP of 5.17, 13 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;(3R,5S)-5-(hydroxymethyl)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is sourced from PubChem (CID 167570937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).